dimethyl (1S,2S,3S,4R)-3-(2-hydroxyethylsulfanyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C13H18O6S — CID 102487793

IUPACdimethyl (1S,2S,3S,4R)-3-(2-hydroxyethylsulfanyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1[C@@](SCCO)(C(=O)OC)[C@H]2C=C[C@]1(C)O2
InChIInChI=1S/C13H18O6S/c1-12-5-4-8(19-12)13(11(16)18-3,20-7-6-14)9(12)10(15)17-2/h4-5,8-9,14H,6-7H2,1-3H3/t8-,9-,12+,13-/m1/s1
InChIKeyHZRGELOAVMGAHV-MNUQUWEESA-N
MW302.35 g/mol
LogP0.14
Rot. Bonds5

About dimethyl (1S,2S,3S,4R)-3-(2-hydroxyethylsulfanyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

dimethyl (1S,2S,3S,4R)-3-(2-hydroxyethylsulfanyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 102487793) has the molecular formula C13H18O6S and a molecular weight of 302.35 g/mol. Its IUPAC name is dimethyl (1S,2S,3S,4R)-3-(2-hydroxyethylsulfanyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,3S,4R)-3-(2-hydroxyethylsulfanyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID102487793
Molecular FormulaC13H18O6S
Molecular Weight302.35 g/mol
Exact Mass302.08
IUPAC Namedimethyl (1S,2S,3S,4R)-3-(2-hydroxyethylsulfanyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1[C@@](SCCO)(C(=O)OC)[C@H]2C=C[C@]1(C)O2
InChIInChI=1S/C13H18O6S/c1-12-5-4-8(19-12)13(11(16)18-3,20-7-6-14)9(12)10(15)17-2/h4-5,8-9,14H,6-7H2,1-3H3/t8-,9-,12+,13-/m1/s1
InChIKeyHZRGELOAVMGAHV-MNUQUWEESA-N
XLogP0.14
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,3S,4R)-3-(2-hydroxyethylsulfanyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,3S,4R)-3-(2-hydroxyethylsulfanyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 102487793) is dimethyl (1S,2S,3S,4R)-3-(2-hydroxyethylsulfanyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,3S,4R)-3-(2-hydroxyethylsulfanyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,3S,4R)-3-(2-hydroxyethylsulfanyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is COC(=O)[C@H]1[C@@](SCCO)(C(=O)OC)[C@H]2C=C[C@]1(C)O2.
What is the InChIKey of dimethyl (1S,2S,3S,4R)-3-(2-hydroxyethylsulfanyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is HZRGELOAVMGAHV-MNUQUWEESA-N. The full InChI is InChI=1S/C13H18O6S/c1-12-5-4-8(19-12)13(11(16)18-3,20-7-6-14)9(12)10(15)17-2/h4-5,8-9,14H,6-7H2,1-3H3/t8-,9-,12+,13-/m1/s1.
What are the key properties of dimethyl (1S,2S,3S,4R)-3-(2-hydroxyethylsulfanyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dimethyl (1S,2S,3S,4R)-3-(2-hydroxyethylsulfanyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 302.35 g/mol, XLogP of 0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,3S,4R)-3-(2-hydroxyethylsulfanyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 102487793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).